(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one

C21H21ClF2N2O3 — CID 42371726

IUPAC(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc(F)c1F
InChIInChI=1S/C21H21ClF2N2O3/c22-16-9-19-18(28-12-29-19)8-14(16)10-25-7-6-15-4-5-20(27)26(15)11-13-2-1-3-17(23)21(13)24/h1-3,8-9,15,25H,4-7,10-12H2/t15-/m0/s1
InChIKeyNDAFQJCALMFBHF-HNNXBMFYSA-N
MW422.86 g/mol
LogP4.02
Rot. Bonds7

About (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 42371726) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
PubChem CID42371726
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc(F)c1F
InChIInChI=1S/C21H21ClF2N2O3/c22-16-9-19-18(28-12-29-19)8-14(16)10-25-7-6-15-4-5-20(27)26(15)11-13-2-1-3-17(23)21(13)24/h1-3,8-9,15,25H,4-7,10-12H2/t15-/m0/s1
InChIKeyNDAFQJCALMFBHF-HNNXBMFYSA-N
XLogP4.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one (CID 42371726) is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one is O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc(F)c1F.
What is the InChIKey of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is NDAFQJCALMFBHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3/c22-16-9-19-18(28-12-29-19)8-14(16)10-25-7-6-15-4-5-20(27)26(15)11-13-2-1-3-17(23)21(13)24/h1-3,8-9,15,25H,4-7,10-12H2/t15-/m0/s1.
What are the key properties of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one?
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 422.86 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 42371726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).